Materials Data on Ce4GaSbS9 by Materials Project

Ce4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–2.93 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.79–2.94 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.78–2.88 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.34 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.81 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ce3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Ce3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids.